Materials Data on CsBeF3 by Materials Project

doi:10.17188/1188668

Title: Materials Data on CsBeF3 by Materials Project

Abstract

CsBeF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.49 Å. Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.53–1.62 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Be2+ atom.

Publication Date:: 2020-07-14

Other Number(s):: mp-12262

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CsBeF3; Be-Cs-F

OSTI Identifier:: 1188668

DOI:: https://doi.org/10.17188/1188668

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                    The Materials Project. Materials Data on CsBeF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188668.

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                    The Materials Project. Materials Data on CsBeF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188668

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                    The Materials Project. 2020.  
"Materials Data on CsBeF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188668.  https://www.osti.gov/servlets/purl/1188668. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1188668,

  title        = {Materials Data on CsBeF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsBeF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.49 Å. Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.53–1.62 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Be2+ atom.},

  doi          = {10.17188/1188668},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1188668

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)